benzyl(methyl)azanium;3-nitrobenzenesulfonate

C14H16N2O5S — CID 88506764

IUPACbenzyl(methyl)azanium;3-nitrobenzenesulfonate
SMILESC[NH2+]Cc1ccccc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C8H11N.C6H5NO5S/c1-9-7-8-5-3-2-4-6-8;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h2-6,9H,7H2,1H3;1-4H,(H,10,11,12)
InChIKeyXEKIRVAKLYMOJU-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.88
Rot. Bonds4

About benzyl(methyl)azanium;3-nitrobenzenesulfonate

benzyl(methyl)azanium;3-nitrobenzenesulfonate (PubChem CID 88506764) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is benzyl(methyl)azanium;3-nitrobenzenesulfonate.

Molecular Properties

Compound Namebenzyl(methyl)azanium;3-nitrobenzenesulfonate
PubChem CID88506764
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Namebenzyl(methyl)azanium;3-nitrobenzenesulfonate
SMILESC[NH2+]Cc1ccccc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C8H11N.C6H5NO5S/c1-9-7-8-5-3-2-4-6-8;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h2-6,9H,7H2,1H3;1-4H,(H,10,11,12)
InChIKeyXEKIRVAKLYMOJU-UHFFFAOYSA-N
XLogP0.88
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

silver 3-nitrobenzenesulfonate
CID 139842266
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide
CID 167929946
3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium
CID 159399081
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
N-benzyl-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 26217755
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
3-nitrobenzenesulfonic acid
CID 7387
2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)
CID 19779034

Frequently Asked Questions

What is the IUPAC name of benzyl(methyl)azanium;3-nitrobenzenesulfonate?
The IUPAC name of benzyl(methyl)azanium;3-nitrobenzenesulfonate (CID 88506764) is benzyl(methyl)azanium;3-nitrobenzenesulfonate.
What is the SMILES notation for benzyl(methyl)azanium;3-nitrobenzenesulfonate?
The canonical SMILES for benzyl(methyl)azanium;3-nitrobenzenesulfonate is C[NH2+]Cc1ccccc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.
What is the InChIKey of benzyl(methyl)azanium;3-nitrobenzenesulfonate?
The InChIKey is XEKIRVAKLYMOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C6H5NO5S/c1-9-7-8-5-3-2-4-6-8;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h2-6,9H,7H2,1H3;1-4H,(H,10,11,12).
What are the key properties of benzyl(methyl)azanium;3-nitrobenzenesulfonate?
benzyl(methyl)azanium;3-nitrobenzenesulfonate has a molecular weight of 324.36 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(methyl)azanium;3-nitrobenzenesulfonate is sourced from PubChem (CID 88506764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).